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Ho6InFe2

Alexandria ALEX

Alex-ID: agm005706323 · Space group: Immm (#71)

Basic Information

Formula
Ho6InFe2
Alex-ID
agm005706323
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
451.89
ų
Cell a
8.3778
Å
Cell b
8.3778
Å
Cell c
8.3778
Å
α angle
106.89
°
β angle
111.52
°
γ angle
110.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6InFe2
Ho
12.00 · 66.7%
In
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1659
eV/atom
Corrected total energy
-97.3179
eV
Raw total energy
-97.3179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
17.6779
Total magnetisation
3.5140
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ho6InFe2

Computed at

2023-07-07 01:51:30.127230

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706323).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005706323
data_agm005706323
_cell_length_a     8.37778
_cell_length_b     8.37778
_cell_length_c     8.37778
_cell_angle_alpha  106.88737
_cell_angle_beta   111.52356
_cell_angle_gamma  110.03688
_cell_volume       451.88687
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.52123 0.81109 0.71014 1.00000
  Ho2 Ho 0.47877 0.18891 0.28986 1.00000
  Ho3 Ho 0.10094 0.81109 0.28986 1.00000
  Ho4 Ho 0.89906 0.18891 0.71014 1.00000
  Ho5 Ho 0.78528 0.01489 0.22961 1.00000
  Ho6 Ho 0.21472 0.98511 0.77039 1.00000
  Ho7 Ho 0.21472 0.44434 0.22961 1.00000
  Ho8 Ho 0.78528 0.55566 0.77039 1.00000
  Ho9 Ho 0.70265 0.31171 0.01436 1.00000
  Ho10 Ho 0.29735 0.68829 0.98564 1.00000
  Ho11 Ho 0.29735 0.31171 0.60906 1.00000
  Ho12 Ho 0.70265 0.68829 0.39094 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.10881 0.60881 1.00000
  Fe2 Fe 0.50000 0.89119 0.39119 1.00000
  Fe3 Fe 0.61423 0.61423 1.00000 1.00000
  Fe4 Fe 0.38577 0.38577 0.00000 1.00000
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